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CePmAs

Alexandria ALEX

Alex-ID: agm070604688 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CePmAs
Alex-ID
agm070604688
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.41
ų
Cell a
4.2399
Å
Cell b
4.2399
Å
Cell c
8.9394
Å
α angle
76.29
°
β angle
103.71
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePmAs
Ce
2.00 · 33.3%
Pm
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0377
eV/atom
Corrected total energy
-36.8945
eV
Raw total energy
-36.8945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
8.7403
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC_703_spg2

Decomposition

CePmAs

Computed at

2025-01-14 07:47:13

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm070604688).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm070604688
data_agm070604688
_cell_length_a     4.23992
_cell_length_b     4.23992
_cell_length_c     8.93941
_cell_angle_alpha  76.29393
_cell_angle_beta   103.70607
_cell_angle_gamma  90.01091
_cell_volume       151.41462
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.32192 0.67808 0.64319 1.00000
  Pm2 Pm 0.67808 0.32192 0.35681 1.00000
  As1 As 0.86264 0.13736 0.72443 1.00000
  As2 As 0.13736 0.86264 0.27557 1.00000
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